Molecule

ID:46102

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃O
Molecular Mass
185.61092
Exact Mass
185.03558957
Charge
0
InChI
InChI=1S/C7H8ClN3O/c8-6-1-7(11-4-10-6)12-5-2-9-3-5/h1,4-5,9H,2-3H2
InChIKey
AXZLAPPSEJELCK-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(c1)OC1CNC1
Isomeric Smiles
c1(ncnc(c1)Cl)OC1CNC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.9327971
LogD (pH = 7.4)
-0.24421947
Log P
0.83458227
Molar Refractivity
45.7907
Polarizability
17.543861
Polar Surface Area
47.04
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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